Search results for: computational chemistry

Authors: Dairo Jose Hernandez Paez

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The quantum theory of atoms in molecules (QTAIM) allows us to obtain topological information on electronic density in quantum mechanical systems. The QTAIM starts by considering the electron density as a continuous mathematical object. On the other hand, the discretization of electron density is also a mathematical object, which, from discrete mathematics, would allow a new approach to its topological study. From this point of view, it is necessary to develop a series of steps that provide the theoretical support that guarantees its application. Some of the steps that we consider most important are mentioned below: (1) obtain good representations of the electron density through computational calculations, (2) design a methodology for the discretization of electron density, and construct the simplicial complex. (3) Make an analysis of the discrete vector field associating the simplicial complex. (4) Finally, in this research, we propose to use the discrete Morse theory as a mathematical tool to carry out studies of electron density topology.

Keywords: discrete mathematics, Discrete Morse theory, electronic density, computational calculations

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Authors: Yu T. Tsai, Jin H. Huang

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In this paper, the specific sound transmission loss (TL) of the laminated composite plate (LCP) with different material properties in each layer is investigated. The numerical method to obtain the TL of the LCP is proposed by using elastic plate theory. The transfer matrix approach is novelty presented for computational efficiency in solving the numerous layers of dynamic stiffness matrix (D-matrix) of the LCP. Besides the numerical simulations for calculating the TL of the LCP, the material properties inverse method is presented for the design of a laminated composite plate analogous to a metallic plate with a specified TL. As a result, it demonstrates that the proposed computational algorithm exhibits high efficiency with a small number of iterations for achieving the goal. This method can be effectively employed to design and develop tailor-made materials for various applications.

Keywords: sound transmission loss, laminated composite plate, transfer matrix approach, inverse problem, elastic plate theory, material properties

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Authors: Phanindra Prasad Thummala, Umran Tezcan Un

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In this study, hydrodynamics analysis of two batch type electrocoagulation stirred tank reactors, used for the electrocoagulation treatment of Cr(VI) wastewater, was carried using computational fluid dynamics (CFD). The aim of the study was to evaluate the impact of mixing characteristics on overall performance of electrocoagulation reactor. The CFD simulations were performed using ANSYS FLUENT 14.4 software. The mixing performance of each reactor was evaluated by numerically modelling tracer dispersion in each reactor configuration. The uniformity in tracer dispersion was assumed when 90% of the ratio of the maximum to minimum concentration of the tracer was realized. In parallel, experimental evaluation of both the electrocoagulation reactors for removal of Cr(VI) from wastewater was also carried out. The results of CFD and experimental analysis clearly show that the reactor which can give higher uniformity in lesser time, will perform better as an electrocoagulation reactor for removal of Cr(VI) from wastewater.

Keywords: CFD, stirred tank reactors, electrocoagulation, Cr(VI) wastewater

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Authors: Hyun-Woo Cho

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Unexpected operational events or abnormalities of industrial processes have a serious impact on the quality of final product of interest. In terms of statistical process control, fault detection and diagnosis of processes is one of the essential tasks needed to run the process safely. In this work, nonlinear representation of process measurement data is presented and evaluated using a simulation process. The effect of using different representation methods on the diagnosis performance is tested in terms of computational efficiency and data handling. The results have shown that the nonlinear representation technique produced more reliable diagnosis results and outperforms linear methods. The use of data filtering step improved computational speed and diagnosis performance for test data sets. The presented scheme is different from existing ones in that it attempts to extract the fault pattern in the reduced space, not in the original process variable space. Thus this scheme helps to reduce the sensitivity of empirical models to noise.

Keywords: fault diagnosis, nonlinear technique, process data, reduced spaces

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Authors: Xuan Zhou, Litian Zhang, Shuixiang Li

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Mesh deformation using radial basis function interpolation method has been demonstrated to produce quality meshes with relatively little computational cost using a concise algorithm. However, it still suffers from the limited deformation ability, especially in large deformation. In this paper, a pre-displacement improvement is proposed to improve the problem that illegal meshes always appear near the moving inner boundaries owing to the large relative displacement of the nodes near inner boundaries. In this improvement, nodes near the inner boundaries are first associated to the near boundary nodes, and a pre-displacement based on the displacements of associated boundary nodes is added to the nodes near boundaries in order to make the displacement closer to the boundary deformation and improve the deformation capability. Several 2D and 3D numerical simulation cases have shown that the pre-displacement improvement for radial basis function (RBF) method significantly improves the mesh quality near inner boundaries and deformation capability, with little computational burden increasement.

Keywords: mesh deformation, mesh quality, background mesh, radial basis function

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Authors: Juni C. Kim, Anna R. Robuck, Douglas I. Walker

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The human exposome, which includes chemical exposures over the lifetime and their effects, is now recognized as an important measure for understanding human health; however, the complexity of the data makes the identification of environmental chemicals challenging. The goal of our project was to establish a computational workflow for the improved identification of environmental pollutants containing chlorine or bromine. Using the “pattern. search” function available in the R package NonTarget, we wrote a multifunctional script that searches mass spectral clusters from untargeted gas-chromatography high-resolution mass spectrometry (GC-HRMS) for the presence of spectra consistent with chlorine and bromine-containing organic compounds. The “pattern. search” function was incorporated into a different function that allows the evaluation of clusters containing multiple analyte fragments, has multi-core support, and provides a simplified output identifying listing compounds containing chlorine and/or bromine. The new function was able to process 46,000 spectral clusters in under 8 seconds and identified over 150 potential halogenated spectra. We next applied our function to a deidentified dataset from patients diagnosed with primary biliary cholangitis (PBC), primary sclerosing cholangitis (PSC), and healthy controls. Twenty-two spectra corresponded to potential halogenated compounds in the PSC and PBC dataset, including six significantly different in PBC patients, while four differed in PSC patients. We have developed an improved algorithm for detecting halogenated compounds in GC-HRMS data, providing a strategy for prioritizing exposures in the study of human disease.

Keywords: exposome, metabolome, computational metabolomics, high-resolution mass spectrometry, exposure, pollutants

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Authors: W. P. Hu, J. V. Kumar, Jeffrey J. P. Tsai

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The inhibition of SH2 domain regulated protein-protein interactions is an attractive target for developing an effective chemotherapeutic approach in the treatment of disease. Molecular simulation is a useful tool for developing new drugs and for studying molecular recognition. In this study, we searched potential drug compounds for the inhibition of SH2 domain by performing structural similarity search in PubChem Compound Database. A total of 37 compounds were screened from the database, and then we used the LibDock docking program to evaluate the inhibition effect. The best three compounds (AP22408, CID 71463546 and CID 9917321) were chosen for MD simulations after the LibDock docking. Our results show that the compound CID 9917321 can produce a more stable protein-ligand complex compared to other two currently known inhibitors of Src SH2 domain. The compound CID 9917321 may be useful for the inhibition of SH2 domain based on these computational results. Subsequently experiments are needed to verify the effect of compound CID 9917321 on the SH2 domain in the future studies.

Keywords: nonpeptide inhibitor, Src SH2 domain, LibDock, molecular dynamics simulation

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Authors: Erifyli Tsagkari, Stephanie Connelly, Zhaowei Liu, Andrew McBride, William Sloan

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Biofilms play an essential role in treating water in biofiltration systems. The biofilm morphology and function are inextricably linked to the hydrodynamics of flow through a filter, and yet engineers rarely explicitly engineer this interaction. We develop a system that links computer simulation and 3-D printing to optimize and rapidly prototype filter media to optimize biofilm function with the hypothesis that biofilm function is intimately linked to the flow passing through the filter. A computational model that numerically solves the incompressible time-dependent Navier Stokes equations coupled to a model for biofilm growth and function is developed. The model is imbedded in an optimization algorithm that allows the model domain to adapt until criteria on biofilm functioning are met. This is applied to optimize the shape of filter media in a simple flow channel to promote biofilm formation. The computer code links directly to a 3-D printer, and this allows us to prototype the design rapidly. Its validity is tested in flow visualization experiments and by microscopy. As proof of concept, the code was constrained to explore a small range of potential filter media, where the medium acts as an obstacle in the flow that sheds a von Karman vortex street that was found to enhance the deposition of bacteria on surfaces downstream. The flow visualization and microscopy in the 3-D printed realization of the flow channel validated the predictions of the model and hence its potential as a design tool. Overall, it is shown that the combination of our computational model and the 3-D printing can be effectively used as a design tool to prototype filter media to optimize biofilm formation.

Keywords: biofilm, biofilter, computational model, von karman vortices, 3-D printing.

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Authors: Maryam Kiani, Abdul Basit Kiani

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At larger scales, the performance of cementitious materials is impacted by processes occurring at the nanometer scale. These materials boast intricate hierarchical structures with random features that span from the nanometer to millimeter scale. It is fascinating to observe how the nanoscale processes influence the overall behavior and characteristics of these materials. By delving into and manipulating these processes, scientists and engineers can unlock the potential to create more durable and sustainable infrastructure and construction materials. It's like unraveling a hidden tapestry of secrets that hold the key to building stronger and more resilient structures. The present work employs simulations as the computational modeling methodology to predict mechanical properties for carbon/silica based cementitious materials at the molecular/nano scale level. Studies focused on understanding the effect of higher mechanical properties of cementitious materials with carbon silica nanoparticles via Material Studio materials modeling.

Keywords: nanomaterials, SiO₂, carbon black, mechanical properties

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Authors: K. C. R. Perera, B. M. Hapuwatte

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This paper presents an effective method to divide panels for mesh-less methods of source, vortex and doublet panel methods. In this research study the physical domain of air-foils were transformed into computational domain of a circle using conformal mapping technique of Joukowsky transformation. Then the circle is divided into panels of equal length and the co-ordinates were remapped into physical domain of the air-foil. With this method the leading edge and the trailing edge of the air-foil is panelled with a high density of panels and the rest of the body is panelled with low density of panels. The high density of panels in the leading edge and the trailing edge will increase the accuracy of the solutions obtained from panel methods where the fluid flow at the leading and trailing edges are complex.

Keywords: conformal mapping, Joukowsky transformation, physical domain, computational domain

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Authors: Ik–Tae Im, H. M. Abdelmotalib, M. A. Youssef, S. B. Young

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In this study the flow characteristics and bed-to-wall heat transfer in a gas-solid conical fluidized bed combustor were investigated using both experimental and numerical methods. The computational fluid dynamic (CFD) simulations were carried out using a commercial software, Fluent V6.3. A two-fluid Eulerian-Eulerian model was applied in order to simulate the gas–solid flow and heat transfer in a conical sand-air bed with 30o con angle and 22 cm static bed height. Effect of different fluidizing number varying in the range of 1.5 - 2.3, drag models namely (Syamlal-O’Brien and Gidaspow), and friction viscosity on flow and bed-to-wall heat transfer were analyzed. Both bed pressure drop and heat transfer coefficient increased with increasing inlet gas velocity. The Gidaspow drag model showed a better agreement with experimental results than other drag model. The friction viscosity had no clear effect on both hydrodynamics and heat transfer.

Keywords: computational fluid dynamics, heat transfer coefficient, hydrodynamics, renewable energy

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Authors: Keith D. Nare, Mohau J. Phiri, James Carson, Chris D. Woolard, Shanganyane P. Hlangothi

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In an energy-intensive world, minimizing energy consumption is paramount to cost saving and reducing the carbon footprint. Improving mixture procedures utilizing warm mix additive Fischer-Tropsch (FT) wax in ethylene vinyl acetate (EVA) and modified bitumen highlights a greener and sustainable approach to modified bitumen. In this study, the impact of FT wax on optimized EVA/waste crumb rubber modified bitumen is assayed with a maximum loading of 2.5%. The rationale of the FT wax loading is to maintain the original maximum loading of EVA in the optimized mixture. The phase change abilities of FT wax enable EVA co-crystallization with the support of the elastomeric backbone of crumb rubber. Less than 1% loading of FT wax worked in the EVA/crumb rubber modified bitumen energy-sustainability nexus. Response surface methodology approach to the mixture design is implemented amongst the different loadings of FT wax, EVA for a consistent amount of crumb rubber and bitumen. Rheological parameters (complex shear modulus, phase angle and rutting parameter) were the factors used as performance indicators of the different optimized mixtures. The low temperature chemistry of the optimized mixtures is analyzed using elementary beam theory and the elastic-viscoelastic correspondence principle. Master curves and black space diagrams are developed and used to predict age-induced cracking of the different long term aged mixtures. Modified binder rheology reveals that the strain response is not linear and that there is substantial re-arrangement of polymer chains as stress is increased, this is based on the age state of the mixture and the FT wax and EVA loadings. Dominance of individual effects is evident over effects of synergy in co-interaction of EVA and FT wax. All-inclusive FT wax and EVA formulations were best optimized in mixture 4 with mixture 7 reflecting increase in ease of workability. Findings show that interaction chemistry of bitumen, crumb rubber EVA, and FT wax is first and second order in all cases involving individual contributions and co-interaction amongst the components of the mixture.

Keywords: bitumen, crumb rubber, ethylene vinyl acetate, FT wax

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Authors: Azadeh Jafari, Robert G. Owens

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In this study, a geometrical multiscale approach which means coupling together the 2-D Navier-Stokes equations, constitutive equations and 0-D lumped parameter models is investigated. A multiscale approach, suggest a natural way of coupling detailed local models (in the flow domain) with coarser models able to describe the dynamics over a large part or even the whole cardiovascular system at acceptable computational cost. In this study we introduce a new velocity correction scheme to decouple the velocity computation from the pressure one. To evaluate the capability of our new scheme, a comparison between the results obtained with Neumann outflow boundary conditions on the velocity and Dirichlet outflow boundary conditions on the pressure and those obtained using coupling with the lumped parameter model has been performed. Comprehensive studies have been done based on the sensitivity of numerical scheme to the initial conditions, elasticity and number of spectral modes. Improvement of the computational algorithm with stable convergence has been demonstrated for at least moderate Weissenberg number. We comment on mathematical properties of the reduced model, its limitations in yielding realistic and accurate numerical simulations, and its contribution to a better understanding of microvascular blood flow. We discuss the sophistication and reliability of multiscale models for computing correct boundary conditions at the outflow boundaries of a section of the cardiovascular system of interest. In this respect the geometrical multiscale approach can be regarded as a new method for solving a class of biofluids problems, whose application goes significantly beyond the one addressed in this work.

Keywords: geometrical multiscale models, haemorheology model, coupled 2-D navier-stokes 0-D lumped parameter modeling, computational fluid dynamics

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Authors: Jae Gon Kim, Yongchan Cho, Jungwha Lee

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Acid rock drainage (ARD) is generated by the oxidation of pyrite (FeS₂) contained in the excavated rocks upon its exposure to atmosphere and is an environmental concern at construction site due to its high acidity and high concentration of toxic elements. We developed the safe disposal method with the reduction of ARD generation by an alkali phosphate treatment. A pyrite rich andesite was collected from a railway construction site. The collected rock sample was crushed to be less than 3/8 inches in diameter using a jaw crusher. The crushed rock was filled in an acryl tube with 20 cm in diameter and 40 cm in height. Two treatments for the ARD reduction were conducted with duplicates: 1) the addition of 10mM KH₂PO₄_3% NaHCO₃ and 2) the addition of 10mM KH₂PO₄_3% NaHCO₃ and ordinary portland cement (OPC) on the top of the column. After the treatments, 500 ml of distilled water added to each column for every week for 3 weeks and then the column was flushed with 1,500 ml of distilled water in the 4th week. The pH, electrical conductivity (EC), concentrations of anions and cations of the leachates were monitored for 10 months. The pH of the leachates from the untreated column showed 2.1-3.7, but the leachates from the columns treated with the alkali phosphate solution with or without the OPC addition showed pH 6.7–8.9. The leachates from the treated columns had much lower concentrations of SO₄²⁻ and toxic elements such as Al, Mn, Fe and heavy metals than those from the untreated columns. However, the leachates from the treated columns had a higher As concentration than those from the untreated columns. There was no significant difference in chemical property between the leachates from the treated columns with and without the OPC addition. The chemistry of leachates indicates that the alkali phosphate treatment decreased the oxidation of sulfide and neutralized the acidic pore water. No significant effect of the OPC addition on the leachate chemistry has shown during 10-month experiment. However, we expect a positive effect of the OPC addition on the reduction of ARD generation in terms of long period. According to the results of this experiment, the alkali phosphate treatment of sulfide rich rock can be a promising technology for the safe disposal method with the ARD reduction.

Keywords: acid rock drainage, alkali phosphate treatment, pyrite rich rock, safe disposal

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Authors: Soo-Yong Cho, Chong-Hyun Cho, Chae-Whan Rim, Sang-Kyu Choi, Jin-Gyun Kim, Ju-Seok Nam

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Recently, vertical axis wind turbines (VAWT) have been widely used to produce electricity even in urban. They have several merits such as low sound noise, easy installation of the generator and simple structure without yaw-control mechanism and so on. However, their blades are operated under the influence of the trailing vortices generated by the preceding blades. This phenomenon deteriorates its output power and makes difficulty predicting correctly its performance. In order to improve the performance of VAWT, wind power towers can be applied. Usually, the wind power tower can be constructed as a multi-story building to increase the frontal area of the wind stream. Hence, multiple sets of the VAWT can be installed within the wind power tower, and they can be operated at high elevation. Many different types of wind power tower can be used in the field. In this study, a wind power tower with circular column shape was applied, and the VAWT was installed at the center of the wind power tower. Seven guide walls were used as a strut between the floors of the wind power tower. These guide walls were utilized not only to increase the wind velocity within the wind power tower but also to adjust the wind direction for making a better working condition on the VAWT. Hence, some important design variables, such as the distance between the wind turbine and the guide wall, the outer diameter of the wind power tower, the direction of the guide wall against the wind direction, should be considered to enhance the output power on the VAWT. A numerical analysis was conducted to find the optimum dimension on design variables by using the computational fluid dynamics (CFD) among many prediction methods. The CFD could be an accurate prediction method compared with the stream-tube methods. In order to obtain the accurate results in the CFD, it needs the transient analysis and the full three-dimensional (3-D) computation. However, this full 3-D CFD could be hard to be a practical tool because it requires huge computation time. Therefore, the reduced computational domain is applied as a practical method. In this study, the computations were conducted in the reduced computational domain and they were compared with the experimental results in the literature. It was examined the mechanism of the difference between the experimental results and the computational results. The computed results showed this computational method could be an effective method in the design methodology using the optimization algorithm. After validation of the numerical method, the CFD on the wind power tower was conducted with the important design variables affecting the performance of VAWT. The results showed that the output power of the VAWT obtained using the wind power tower was increased compared to them obtained without the wind power tower. In addition, they showed that the increased output power on the wind turbine depended greatly on the dimension of the guide wall.

Keywords: CFD, performance, VAWT, wind power tower

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Authors: Ahmed Al-Saadi, Ali Hassanpour, Tariq Mahmud

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The main objective of this study is to investigate ways to reduce the aerodynamic drag coefficient and to increase the stability of the full-size Sport Utility Vehicle using three-dimensional Computational Fluid Dynamics (CFD) simulation. The baseline model in the simulation was the Land Rover Discovery 4. Many aerodynamic devices and external design modifications were used in this study. These reduction aerodynamic techniques were tested individually or in combination to get the best design. All new models have the same capacity and comfort of the baseline model. Uniform freestream velocity of the air at inlet ranging from 28 m/s to 40 m/s was used. ANSYS Fluent software (version 16.0) was used to simulate all models. The drag coefficient obtained from the ANSYS Fluent for the baseline model was validated with experimental data. It is found that the use of modern aerodynamic add-on devices and modifications has a significant effect in reducing the aerodynamic drag coefficient.

Keywords: aerodynamics, RANS, sport utility vehicle, turbulent flow

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Authors: Sakura Ganegama Bogodage, Andrew Yee Tat Leung

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This paper describes experimental, Computational Fluid Dynamics (CFD) and theoretical analysis of a cyclone performance, operated 1.0 g/m3 solid loading rate, at two different inlet velocities (5 m/s and 10 m/s). Comparing experimental results with theoretical and CFD simulation results, it is pronounced that the influence of solid in processing flow is significant than expected. Experimental studies based on gas- solid flows of cyclone separators are complicated as they required advanced sensitive measuring techniques, especially flow characteristics. Thus, CFD modelling and theoretical analysis are economical in analyzing cyclone separator performance but detailed clarifications of the application of these in cyclone separator performance evaluation is not yet discussed. The present study shows the limitations of influencing parameters of CFD and theoretical considerations, comparing experimental results and flow characteristics from CFD modelling.

Keywords: cyclone performance, inlet velocity, pressure drop, solid loading rate

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Authors: Malik I. Al-Amayreh, Mohammad I. Kilani, Ahmed S. Al-Salaymeh

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This works presents a Computational Fluid Dynamics (CFD) simulation of a butterfly valve used to control the flow of combustible gas mixture in an industrial process setting. The work uses CFD simulation to analyze the flow characteristics in the vicinity of the valve, including the velocity distributions, streamlines and path lines. Frequency spectrum of the pressure pulsations downstream the valves, and the vortex shedding allow predicting the torque fluctuations acting on the valve shaft and the possibility of generating mechanical vibration and resonance. These fluctuations are due to aerodynamic torque resulting from fluid turbulence and vortex shedding in the valve vicinity. The valve analyzed is located in a pipeline between two opposing 90o elbows, which exposes the valve and the surrounding structure to the turbulence generated upstream and downstream the elbows at either end of the pipe. CFD simulations show that the best location for the valve from a vibration point of view is in the middle of the pipe joining the elbows.

Keywords: butterfly valve vibration analysis, computational fluid dynamics, fluid flow circuit design, fluctuation

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Authors: Amani Amamou, Sabra Habli, Nejla Mahjoub Saïd, Georges Le Palec

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Round jets have been widely studied due to their important application in industry. Many configurations of round jet were encountered in literature as free jet, co-flow jet, couterflowing jet and cross flow jet. In this paper, we are concerned with turbulent round jet in uniform counterflow stream which is known to enhance mixing and dispersion efficiency owing to flow reversal. This type of flow configuration is a typical application in environmental engineering such as the disposal of wastewater into seas or rivers. A computational study of a turbulent circular jet discharging into a uniform counterflow is conducted in order to investigate the characteristics of the diffusion field of the jet effluent. The investigation is carried out for three different cases of jet-to-current velocity ratios; low, medium and high velocity ratios. The Reynolds Stress Model (RSM) is used in the comparison with available experimental measurements. The decay of the center line velocity and the dynamic proprieties of the flow together with the centerline dilution of the passive scalar and the other characteristics of the concentration field are computationally analyzed in this paper.

Keywords: Counterflow stream, jet, velocity, concentration

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Authors: Yao Jie, Yeo Khoon Seng

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In recent decades, flapping wing aerodynamics has attracted great interest. Understanding the physics of biological flyers such as birds and insects can help improve the performance of micro air vehicles. The present research focuses on the aerodynamics of insect-like flapping wing flight with the approach of numerical computation. Insect model of hawkmoth is adopted in the numerical study with rigid wing assumption currently. The numerical model integrates the computational fluid dynamics of the flow and active control of wing kinematics to achieve stable flight. The computation grid is a hybrid consisting of background Cartesian nodes and clouds of mesh-free grids around immersed boundaries. The generalized finite difference method is used in conjunction with single value decomposition (SVD-GFD) in computational fluid dynamics solver to study the dynamics of a free hovering hummingbird hawkmoth. The longitudinal dynamics of the hovering flight is governed by three control parameters, i.e., wing plane angle, mean positional angle and wing beating frequency. In present work, a PID controller works out the appropriate control parameters with the insect motion as input. The controller is adjusted to acquire desired maneuvering of the insect flight. The numerical scheme in present study is proven to be accurate and stable to simulate the flight of the hummingbird hawkmoth, which has relatively high Reynolds number. The PID controller is responsive to provide feedback to the wing kinematics during the hovering flight. The simulated hovering flight agrees well with the real insect flight. The present numerical study offers a promising route to investigate the free flight aerodynamics of insects, which could overcome some of the limitations of experiments.

Keywords: aerodynamics, flight control, computational fluid dynamics (CFD), flapping-wing flight

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Authors: Derick M. Rakgoale, Topside E. Mathonsi, Vusumuzi Malele

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Cloud computing offers distributed online and on-demand computational services from anywhere in the world. Cloud computing services have grown immensely over the past years, especially in the past year due to the Coronavirus pandemic. Cloud computing has changed the working environment and introduced work from work phenomenon, which enabled the adoption of technologies to fulfill the new workings, including cloud services offerings. The increased cloud computing adoption has come with new challenges regarding data privacy and its integrity in the cloud environment. Previously advanced encryption algorithms failed to reduce the memory space required for cloud computing performance, thus increasing the computational cost. This paper reviews the existing encryption algorithms used in cloud computing. In the future, artificial neural networks (ANN) algorithm design will be presented as a security solution to ensure data integrity, confidentiality, privacy, and availability of user data in cloud computing. Moreover, MATLAB will be used to evaluate the proposed solution, and simulation results will be presented.

Keywords: cloud computing, data integrity, confidentiality, privacy, availability

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Authors: Joanna Estkowska

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Sensory integration methods are very useful and improve daily functioning autistic and mentally disabled children. Autism is a neurobiological disorder that impairs one's ability to communicate with and relate to others as well as their sensory system. Children with autism, even highly functioning kids, can find it difficult to process language with surrounding noise or smells. They are hypersensitive to things we can ignore such as sight, sounds and touch. Adolescents with highly functioning autism or Asperger Syndrome can study Science and Math but the social aspect is difficult for them. Nature science is an area of study that attracts many of these kids. It is a systematic field in which the children can focus on a small aspect. If you follow these rules you can come up with an expected result. Sensory integration program and systematic classroom observation are quantitative methods of measuring classroom functioning and behaviors from direct observations. These methods specify both the events and behaviors that are to be observed and how they are to be recorded. Our students with and without autism attended the lessons in the classroom of nature science in the school and in the laboratory of University of Science and Technology in Bydgoszcz. The aim of this study is investigation the effects of sensory integration methods in teaching to students with autism. They were observed during experimental lessons in the classroom and in the laboratory. Their physical characteristics, sensory dysfunction, and behavior in class were taken into consideration by comparing their similarities and differences. In the chemistry classroom, every autistic student is paired with a mentor from their school. In the laboratory, the children are expected to wear goggles, gloves and a lab coat. The chemistry classes in the laboratory were held for four hours with a lunch break, and according to the assistants, the children were engaged the whole time. In classroom of nature science, the students are encouraged to use the interactive exhibition of chemical, physical and mathematical models constructed by the author of this paper. Our students with and without autism attended the lessons in those laboratories. The teacher's goals are: to assist the child in inhibiting and modulating sensory information and support the child in processing a response to sensory stimulation.

Keywords: autism spectrum disorder, science education, sensory integration techniques, student with special educational needs

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Authors: Varun Dongre, Stefan Pirker, Stefan Heinrich

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Over the last decades, the numerical modelling of fluidized bed processes has become feasible even for industrial processes. Commonly, continuous two-fluid models are applied to describe large-scale fluidization. In order to allow for coarse grids novel two-fluid models account for unresolved sub-grid heterogeneities. However, computational efforts remain high – in the order of several hours of compute-time for a few seconds of real-time – thus preventing the representation of long-term phenomena such as heating or particle conversion processes. In order to overcome this limitation, data-based recurrence computational fluid dynamics (rCFD) has been put forward in recent years. rCFD can be regarded as a data-based method that relies on the numerical predictions of a conventional short-term simulation. This data is stored in a database and then used by rCFD to efficiently time-extrapolate the flow behavior in high spatial resolution. This study will compare the numerical predictions of rCFD simulations with those of corresponding full CFD reference simulations for lab-scale and pilot-scale fluidized beds. In assessing the predictive capabilities of rCFD simulations, we focus on solid mixing and secondary gas holdup. We observed that predictions made by rCFD simulations are highly sensitive to numerical parameters such as diffusivity associated with face swaps. We achieved a computational speed-up of four orders of magnitude (10,000 time faster than classical TFM simulation) eventually allowing for real-time simulations of fluidized beds. In the next step, we apply the checkerboarding technique by introducing gas tracers subjected to convection and diffusion. We then analyze the concentration profiles by observing mixing, transport of gas tracers, insights about the convective and diffusive pattern of the gas tracers, and further towards heat and mass transfer methods. Finally, we run rCFD simulations and calibrate them with numerical and physical parameters compared with convectional Two-fluid model (full CFD) simulation. As a result, this study gives a clear indication of the applicability, predictive capabilities, and existing limitations of rCFD in the realm of fluidization modelling.

Keywords: multiphase flow, recurrence CFD, two-fluid model, industrial processes

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Authors: Amir Reza Heydari, Yaser Jenab

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Coronary artery disease, a common cardiovascular disease, is attributed to the accumulation of cholesterol-based plaques in the coronary arteries, leading to atherosclerosis. This disease is associated with risk factors such as smoking, hypertension, diabetes, and elevated cholesterol levels, contributing to severe clinical consequences, including acute coronary syndromes and myocardial infarction. Treatment approaches such as from lifestyle interventions to surgical procedures like percutaneous coronary intervention and coronary artery bypass surgery. These interventions often employ stents, including bare-metal stents (BMS), drug-eluting stents (DES), and bioresorbable vascular scaffolds (BVS), each with its advantages and limitations. Computational tools have emerged as critical in optimizing stent designs and assessing their performance. The aim of this study is to provide an overview of the computational methods of studies based on the finite element (FE) method in the field of coronary stenting and discuss the potential for development and clinical application of stent devices. Additionally, the importance of assessing the ability of computational models is emphasized to represent real-world phenomena, supported by recent guidelines from the American Society of Mechanical Engineers (ASME). Validation processes proposed include comparing model performance with in vivo, ex-vivo, or in vitro data, alongside uncertainty quantification and sensitivity analysis. These methods can enhance the credibility and reliability of in silico simulations, ultimately aiding in the assessment of coronary stent designs in various clinical contexts.

Keywords: atherosclerosis, materials, restenosis, review, validation

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Authors: Lukasz Kaniuk, Mateusz M. Marzec, Andrzej Bernasik, Urszula Stachewicz

Abstract:

Electrospinning is one of the commonly used methods to produce micro- or nano-fibers. The properties of electrospun fibers allow them to be used to produce tissue scaffolds, biodegradable bandages, or purification membranes. The morphology of the obtained fibers depends on the composition of the polymer solution as well as the processing parameters. Interesting properties such as high fiber porosity can be achieved by changing humidity during electrospinning. Moreover, by changing voltage polarity in electrospinning, we are able to alternate functional groups at the surface of fibers. In this study, electrospun fibers were made of natural, thermoplastic polyester – PHBV (poly(3-hydroxybutyric acid-co-3-hydrovaleric acid). The fibrous mats were obtained using both positive and negative voltage polarities, and their surface was characterized using X-ray photoelectron spectroscopy (XPS, Ulvac-Phi, Chigasaki, Japan). Furthermore, the effect of the humidity on surface morphology was investigated using scanning electron microscopy (SEM, Merlin Gemini II, Zeiss, Germany). Electrospun PHBV fibers produced with positive and negative voltage polarity had similar morphology and the average fiber diameter, 2.47 ± 0.21 µm and 2.44 ± 0.15 µm, respectively. The change of the voltage polarity had a significant impact on the reorientation of the carbonyl groups what consequently changed the surface potential of the electrospun PHBV fibers. The increase of humidity during electrospinning causes porosity in the surface structure of the fibers. In conclusion, we showed within our studies that the process parameters such as humidity and voltage polarity have a great influence on fiber morphology and chemistry, changing their functionality. Surface properties of polymer fiber have a significant impact on cell integration and attachment, which is very important in tissue engineering. The possibility of changing surface porosity allows the use of fibers in various tissue engineering and drug delivery systems. Acknowledgment: This study was conducted within 'Nanofiber-based sponges for atopic skin treatment' project., carried out within the First TEAM programme of the Foundation for Polish Science co-financed by the European Union under the European Regional Development Fund, project no POIR.04.04.00-00- 4571/18-00.

Keywords: cells integration, electrospun fiber, PHBV, surface characterization

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Authors: Priya Arora, Ashutosh Mishra

Abstract:

Gene identification, towards the pursuit of mutated genes, leading to Parkinson’s disease, puts forward a challenge towards proactive cure of the disorder itself. Computational analysis is an effective technique for exploring genes in the form of protein sequences, as the theoretical and manual analysis is infeasible. The limitations and effectiveness of a particular computational method are entirely dependent on the previous data that is available for disease identification. The article presents a sequence-based classification method for the identification of genes responsible for Parkinson’s disease. During the initiation phase, the physicochemical properties of amino acids transform protein sequences into a feature vector. The second phase of the method employs Jaccard distances to select negative genes from the candidate population. The third phase involves artificial neural networks for making final predictions. The proposed approach is compared with the state of art methods on the basis of F-measure. The results confirm and estimate the efficiency of the method.

Keywords: disease gene identification, Parkinson’s disease, physicochemical properties of amino acid, protein sequences

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Authors: Edwin Cartledge, Jack Clark, Mazaher Molaei-Chalchooghi

Abstract:

The mixing in the crystallization step of active pharmaceutical ingredient manufacturers was studied via advanced modeling tools to enable a successful scale-up. A virtual representation of the vessel was created, and computational fluid dynamics were used to simulate multiphase flow and, thus, the mixing environment within this vessel. The study identified a significant dead zone in the vessel underneath the impeller and found that increasing the impeller speed and power did not improve the mixing. A series of sensitivity analyses found that to improve mixing, the vessel had to be redesigned, and found that optimal mixing could be obtained by adding two extra cylindrical baffles. The same two baffles from the simulated environment were then constructed and added to the process vessel. By identifying these potential issues before starting the manufacture and modifying the vessel to ensure good mixing, this study mitigated a failed crystallization and potential batch disposal, which could have resulted in a significant loss of high-value material.

Keywords: active pharmaceutical ingredient, baffles, computational fluid dynamics, mixing, modelling

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Authors: R. C. Tyagi

Abstract:

Quasi-periodicity of frequency intervals observed in Shruti based Absolute Scale of Music has been used to graphically identify the Anchor notes ‘Vadi’ and ‘Samvadi’ which are nodal points for expansion, elaboration and iteration of the emotional theme represented by the characteristic tonic arrangement in Raga compositions. This analysis leads to defining the Tonic parameters in the octave including the key-note frequency, tonic intervals’ anchor notes and the on-set and range of quasi-periodicities as exponents of 2. Such uniformity of representation of characteristic data would facilitate computational analysis and synthesis of music compositions and also help develop noise suppression techniques. Criteria for tuning of strings for compatibility with placement of frets on finger boards is discussed. Natural Rhythmic cycles in music compositions are analytically shown to lie between 3 and 126 beats.

Keywords: absolute scale, anchor notes, computational analysis, frets, innovation, noise suppression, Quasi-periodicity, rhythmic cycle, tonic interval, Shruti

Procedia PDF Downloads 283

Authors: Arya Pirooz

Abstract:

The effects of different fuels (DME, RME B100, and SME B100) on barrel engines were studied as a general, single dimensional investigation for characterization of these types of engines. A base computational model was created as reference point to be used as a point of comparison with different cases. The models were computed using the commercial computational fluid dynamics program, Diesel-RK. The base model was created using basic dimensions of the PAMAR-3 engine with inline unit injectors. Four fuel cases were considered. Optimized models were also considered for diesel and DME cases with respect to injection duration, fuel, injection timing, exhaust and intake port opening, CR, angular offset. These factors were optimized for highest BMEP, combined PM and NOx emissions, and highest SFC. Results included mechanical efficiency (eta_m), efficiency and power, emission characteristics, combustion characteristics. DME proved to have the highest performing characteristics in relation to diesel and RME fuels for this type of barrel engine.

Keywords: DME, RME, Diesel-RK, characterization, inline unit injector

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Authors: Boris Melnikov, Ye Zhang, Dmitrii Chaikovskii

Abstract:

We continue to consider one of the cybernetic methods in computational biology related to the study of DNA chains. Namely, we are considering the problem of reconstructing the not fully filled distance matrix of DNA chains. When applied in a programming context, it is revealed that with a modern computer of average capabilities, creating even a small-sized distance matrix for mitochondrial DNA sequences is quite time-consuming with standard algorithms. As the size of the matrix grows larger, the computational effort required increases significantly, potentially spanning several weeks to months of non-stop computer processing. Hence, calculating the distance matrix on conventional computers is hardly feasible, and supercomputers are usually not available. Therefore, we started publishing our variants of the algorithms for calculating the distance between two DNA chains; then, we published algorithms for restoring partially filled matrices, i.e., the inverse problem of matrix processing. In this paper, we propose an algorithm for restoring the distance matrix for DNA chains, and the primary focus is on enhancing the algorithms that shape the greedy function within the branches and boundaries method framework.

Keywords: DNA chains, distance matrix, optimization problem, restoring algorithm, greedy algorithm, heuristics

Procedia PDF Downloads 85